Molecule

ID:39396

General Information
Structure
Molecular Formula
C₂₆H₂₂F₃NO₄
Molecular Mass
469.4523896
Exact Mass
469.15009285
Charge
0
InChI
InChI=1S/C26H22F3NO4/c27-26(28,29)23-12-6-1-7-16(23)13-17(14-24(31)32)30-25(33)34-15-22-20-10-4-2-8-18(20)19-9-3-5-11-21(19)22/h1-12,17,22H,13-15H2,(H,30,33)(H,31,32)/t17-/m1/s1
InChIKey
AMHLUOQJPWBMSQ-QGZVFWFLSA-N
Canonic Smiles
OC(=O)C[C@@H](Cc1ccccc1C(F)(F)F)NC(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1(C[C@H](CC(=O)O)NC(=O)OCC2c3c(c4c2cccc4)cccc3)c(cccc1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
4.4368186
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.5666018
LogD (pH = 7.4)
2.804966
Log P
5.664315
Molar Refractivity
119.7941
Polarizability
46.39528
Polar Surface Area
75.63
Rotatable Bonds
9
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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